GENERAL INFO

Title: 000050666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1017.87134579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3326 0.9201 -1.1021 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9238 -140.4959 -135.4440 -2.8873 -0.0168 0.6887

JOB |

Energies

Energy Value Units
SCF Done: -1017.87132457 Eh
Zero-point correction 0.391049 Eh
Thermal correction to Energy 0.411445 Eh
Thermal correction to Enthalpy 0.412389 Eh
Thermal correction to Gibbs Free Energy 0.338300 Eh
Sum of electronic and zero-point Energies -1017.480276 Eh
Sum of electronic and thermal Energies -1017.459880 Eh
Sum of electronic and thermal Enthalpies -1017.458935 Eh
Sum of electronic and thermal Free Energies -1017.533024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0421 -1.0843 1.2546 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8272 -137.8692 -135.6384 5.9559 -0.8413 1.1969

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